| 8:35:30 PM PST - Wed, Nov 27th 2013 |
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Quote:Huub Nov 27th 6:41 pmHi Adam,
There are only three options here:
1. The spin state you are calculating is not the right spin state
2. The electronic state you are calculating is not the ground state
3. Within the approximations you are using these orbital occupations are actually correct
If 1. is the problem you adjust the number of alpha and beta electrons, if 2. is the problem then swapping orbitals within the alpha and beta manyfolds should solve it (is your state of the right spatial symmetry?). Ad 3. maybe you try turning symmetry off and see where the calculation wants to go in that case.
Best wishes, Huub
Hello Huub.
1)I'm pretty sure that the spin state that I'm using is not the ground state, but that's what I'm trying to show definitively. Why should it be impossible to calculate the ground state on a particular spin surface?
2) This seems to be to obviously be the case, whether I'm at the "wrong" spin state or not. What do you mean in your comment about being "the right" spatial symmetry? As I mentioned in my initial post, the problem isn't with incorrect ordering within a single spin manifold, it's between the two.
3) This is something that I'd like to do, but this is a Pd55 cluster of Oh spatial symmetry that I'm running at D4h symmetry because with Oh symmetry I got fractional occupations whenever I used smearing and it took far too long to converge if I didn't use smearing. I've thought of reducing symmetry further and making these calculations more time intensive but would rather not have to do that if there's an easier way.
Thanks for your past and future help.
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